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Compound Detail

CHEMBL67727

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CN(C)Cc1cc(/C(=C(\C#N)c2ccccc2)c2ccc(O)cc2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67727
Phase Preclinical
Structure Type MOL
InChI Key KQGLCODZMVWSNL-ZNTNEXAZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
4.64
ALogP
4
HBA
2
HBD
67.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N2O2
MW 370.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.02

Activity Summary

EC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 7.85 7.85 14.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 14.0 nM 7.85 Effective dose for [3H]- estradiol against proliferation of MCF-7 cells 2769681

Literature References

PubMed DOI Target Context # Activities
2769681 10.1021/jm00129a013 MCF7 6
2769681 10.1021/jm00129a013 Estrogen receptor 3
2769681 10.1021/jm00129a013 BT-20 2

Data from ChEMBL 36 via Core Engine